methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate

C42H38N2O4 — CID 139093756

IUPACmethyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2C)C#CCC/C=C/CCC#C1.COC(=O)c1ccc2c(c1)c1c(n2C)C#CCC/C=C/CCC#C1
InChIInChI=1S/2C21H19NO2/c2*1-22-19-12-10-8-6-4-3-5-7-9-11-17(19)18-15-16(21(23)24-2)13-14-20(18)22/h2*3-4,13-15H,5-8H2,1-2H3/b2*4-3+
InChIKeyCOQNMSGLMMRQDQ-XOMXBQTJSA-N
MW634.78 g/mol
LogP7.60
Rot. Bonds2

About methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate

methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate (PubChem CID 139093756) has the molecular formula C42H38N2O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate
PubChem CID139093756
Molecular FormulaC42H38N2O4
Molecular Weight634.78 g/mol
Exact Mass634.28
IUPAC Namemethyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2C)C#CCC/C=C/CCC#C1.COC(=O)c1ccc2c(c1)c1c(n2C)C#CCC/C=C/CCC#C1
InChIInChI=1S/2C21H19NO2/c2*1-22-19-12-10-8-6-4-3-5-7-9-11-17(19)18-15-16(21(23)24-2)13-14-20(18)22/h2*3-4,13-15H,5-8H2,1-2H3/b2*4-3+
InChIKeyCOQNMSGLMMRQDQ-XOMXBQTJSA-N
XLogP7.60
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate with MolForge

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Related Compounds

Methyl Carbazole-3-Carboxylate
CID 504069
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
Indocate
CID 65776
Amindocate
CID 178144
6,7,8,9-Tetrahydro-5H-carbazole-3-carboxylic acid ethyl ester
CID 827439
1,2,3-Trimethyl-1H-indole-5-carboxylic acid
CID 609042
1(3H)-Isobenzofuranone, 3-[4-(diethylamino)phenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 173481
methyl 7-tert-butyl-9H-carbazole-3-carboxylate
CID 46244082
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2-(Dimethylamino)ethyl 2,3-dimethyl-1-benzylindole-5-carboxylate, butanedioic acid
CID 16187245
diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate
CID 4314979
ethyl 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 215970

Frequently Asked Questions

What is the IUPAC name of methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate?
The IUPAC name of methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate (CID 139093756) is methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate.
What is the SMILES notation for methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate?
The canonical SMILES for methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2C)C#CCC/C=C/CCC#C1.COC(=O)c1ccc2c(c1)c1c(n2C)C#CCC/C=C/CCC#C1.
What is the InChIKey of methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate?
The InChIKey is COQNMSGLMMRQDQ-XOMXBQTJSA-N. The full InChI is InChI=1S/2C21H19NO2/c2*1-22-19-12-10-8-6-4-3-5-7-9-11-17(19)18-15-16(21(23)24-2)13-14-20(18)22/h2*3-4,13-15H,5-8H2,1-2H3/b2*4-3+.
What are the key properties of methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate?
methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate has a molecular weight of 634.78 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10E)-5-methyl-6,7,14,15-tetradehydro-8,9,12,13-tetrahydrocyclododeca[b]indole-2-carboxylate is sourced from PubChem (CID 139093756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).